Quasi diabatic CASSCF state functions

A new method to determine quasi diabatic (QD) CASSCF states is presented. The adiabatic states are subjected to a unitary transformation resulting from diagonalization of a state-selection operator. The latter is constructed from the overlap of the adiabatic states with a suitable set of reference states. The multi-state (MS) CASPT2 method is used to account for the dynamical correlation effects in an approach where the QD-CASSCF wave functions are used as reference states. The procedure is applied to avoided crossings in excited states of BeH, LiO and ozone. The advantages of the proposed formulation are discussed.     

Optimization of Adiabatic Selective Pulses

Adiabatic RF pulses play an important role in spin inversion due to their robust behavior in presence of inhomogeneous RF fields. These pulses are characterized by the trajectory swept by the tip of theB_effvector and the rate of motion upon it. In this paper, a method is described for optimizing adiabatic inversion pulses to achieve a frequency-selective magnetization inversion over a given bandwidth in a shorter time and to improve slice profile. An efficient adiabatic pulse is used as an initial condition. This pulse allows for flexibility in choosing its parameters; in particular, the transition sharpness may be traded off against the inverted bandwidth. The considerations for selecting the parameters of the pulse according to the requirements of the design are discussed. The optimization process then improves the slice profile by optimizing the rate of motion along the trajectory of the pulse while preserving the trajectory itself. The adiabatic behavior of the optimized pulses is fully preserved over a twofold range of variation in the RF amplitude which is sufficient for imaging applications in commercial high-field MRI machines. Design examples demonstrate the superiority of the optimized pulses over the conventional sech/tanh pulse.     

Ro-vibrational states of H+2. Variational calculations

The non-relativistic variational calculation of a complete set of ro-vibrational states in the H⁺₂ molecular ion supported by the ground 1sσ adiabatic potential is presented. It includes both bound states and resonances located above the n = 1 threshold. In the latter case we also evaluate a predissociation width of a state wherever it is significant. Relativistic and radiative corrections are discussed and effective adiabatic potentials of these corrections are included as supplementary files.     

Perturbation and Adiabatic Invariants of Mei Symmetry for Nonholonomic Mechanical Systems

Based on the concept of adiabatic invariant, the perturbation and adiabatic invariants of the Mei symmetry for nonholonomic mechanical systems are studied. The exact invariants of the Mei symmetry for the system without perturbation are given. The perturbation to the Mei symmetry is discussed and the adiabatic invariants of the Mei symmetry for the perturbed system are obtained.     

Perturbation to Mei symmetry and adiabatic invariants for Hamilton systems

Based on the concept of adiabatic invariant, this paper studies the perturbation to Mei symmetry and adiabatic invariants for Hamilton systems. The exact invariants of Mei symmetry for the system without perturbation are given. The perturbation to Mei symmetry is discussed and the adiabatic invariants induced from the perturbation to Mei symmetry of the system are obtained.     

On the Role of Prior Probability in Adiabatic Quantum Algorithms

In this paper, we study the role of prior probability on the efficiency of quantum local adiabatic search algorithm. The following aspects for prior probability are found here: firstly, only the probabilities of marked states affect the running time of the adiabatic evolution; secondly, the prior probability can be used for improving the efficiency of the adiabatic algorithm; thirdly, like the usual quantum adiabatic evolution, the running time for the case of multiple solution states where the number of marked elements are smaller enough than the size of the set assigned that contains them can be significantly bigger than that of the case where the assigned set only contains all the marked states.     

准坐标下完整系统的精确不变量与绝热不变量

基于对称性与不变量理论，研究了准坐标下完整系统的精确不变量与绝热不变量。研究了在小扰动作用下准坐标完整系统的对称性摄动。提出了高阶绝热不变量的概念，给出了精确不变量与绝热不变量存在的形式与条件。然后研究了相应的逆问题。     

Perturbation to Symmetries and Adiabatic Invariants of Nonholonomic System in Terms of Quasi-coordinates

Based on the theory of Lie symmetries and conserved quantities, the exact invariants and adiabatic invariants of nonholonomic system in terms of quasi-coordinates are studied. The perturbation to symmetries for the nonholonomic system in terms of quasi-coordinates under small excitation is discussed. The concept of high-order adiabatic invariant is presented, and the forms of exact invariants and adiabatic invariants as well as the conditions for their existence are given. Then the corresponding inverse problem is studied.     

Perturbation to Symmetries and Adiabatic Invariants of Nonholonomic System in Terms of Quasi-coordinates

Based on the theory of Lie symmetries and conserved quantities, the exact invariants and adiabatic invariants of nonholonomic system in terms of quasi-coordinates are studied. The perturbation to symmetries for the nonholonomic system in terms of quasi-coordinates under small excitation is discussed. The concept of high-order adiabatic invariant is presented, and the forms of exact invariants and adiabatic invariants as well as the conditions for their existence are given. Then the corresponding inverse problem is studied.     

Perturbation to Lie Symmetry and Generalized Hojman Adiabatic Invariants for Relativistic Hamilton System

Based on the concept of higher-order adiabatic invariants of mechanical system with action of a small perturbation, the perturbation to Lie symmetry and generalized Hojman adiabatic invariants for the relativistic Hamilton system are studied. Perturbation to Lie symmetry is discussed under general infinitesimal transformation of groups in which time is variable. The form and the criterion of generalized Hojman adiabatic jnvariants for this system are obtained. Finally, an example is given to illustrate the results.     

Exact invariants and adiabatic invariants of dynamical system of relative motion

Based on the theory of symmetries and conserved quantities, the exact invariants and adiabatic invariants of a dynamical system of relative motion are studied. The perturbation to symmetries for the dynamical system of relative motion under small excitation is discussed. The concept of high-order adiabatic invariant is presented, and the form of exact invariants and adiabatic invariants as well as the conditions for their existence are given. Then the corresponding inverse problem is studied.     

Dynamical fluctuations in classical adiabatic processes: General description and their implications

Dynamical fluctuations in classical adiabatic processes are not considered by the conventional classical adiabatic theorem. In this work a general result is derived to describe the intrinsic dynamical fluctuations in classical adiabatic processes. Interesting implications of our general result are discussed via two subtopics, namely, an intriguing adiabatic geometric phase in a dynamical model with an adiabatically moving fixed-point solution, and the possible “pollution” to Hannay’s angle or to other adiabatic phase objects for adiabatic processes involving non-fixed-point solutions.     

Perturbation to Lie symmetry and another type of Hojman adiabatic invariants for Birkhoffian systems

The perturbation to Lie symmetry and another type of Hojman adiabatic invariants induced from the perturbation to Lie symmetry for Birkhoffian systems are studied. The exact invariants of Lie symmetry for the system without perturbation are given. Based on the concept of adiabatic invariant, the perturbation to Lie symmetry is discussed and another new type of Hojman adiabatic invariants that have the different form from that in [Acta Phys. Sin. 55 3833] for the perturbed system are obtained.     

On the equivalence of the Fröhlich and the Bloch approaches to the electron-phonon coupling

It is shown that the Fröhlich approach for calculating electron-phonon coupling constants based on wave functions moving with the vibrating atoms can be set on a rigorous basis. This approach and the Bloch approach are shown to lead to the same physical results provided that one stays within the adiabatic approximation and considers both first and second order vertices (in the harmonic approximation). Advantages of the Fröhlich approach in past and in possible future calculations are discussed.     

The performance characteristics of an irreversible quantum Otto harmonic refrigeration cycle

In this paper, an irreversible quantum Otto refrigeration cycle working with harmonic systems is established. Base on Heisenberg quantum master equation, the equations of motion for the set of harmonic systems thermodynamic observables are derived. The simulated diagrams of the quantum Otto refrigeration cycle are plotted. The relationship between average power of friction, cooling rate, power input, and the time of adiabatic process is analyzed by using numerical calculation. Moreover, the influence of the heat conductance and the time of iso-frequency process on the performance of the cycle is discussed.     

Perturbation to Lie Symmetry and Lutzky Adiabatic Invariants for Lagrange Systems

Based on the concept of adiabatic invariant, perturbation to Lie symmetry and Lutzky adiabatic invariants for Lagrange systems are studied by using different methods from those of previous works. Exact invariants induced from Lie symmetry of the system without perturbation are given. Perturbation to Lie symmetry is discussed and Lutzky adiabatic invariants of the system subject to perturbation are obtained.     

Perturbation to Lie Symmetry and Adiabatic Invariants for General Holonomic Mechanical Systems

Based on the concept of adiabatic invariant, the perturbation to the Lie symmetry and adiabatic invariants for general holonomic mechanical systems are studied. The exact invariants induced directly from the Lie symmetry of the system without perturbation are given. The perturbation to the Lie symmetry is discussed and the adiabatic invariants that have the different form from that in [Act. Phys. Sin. 55 (2006) 3236 (in Chinese)] of the perturbed system, are obtained.     

PERTURBATION TO THE SYMMETRIES AND ADIABATIC INVARIANTS OF HOLONOMIC VARIABLE MASS SYSTEMS

The perturbation problem of symmetries for the holonomic variable mass systems under small excitation is discussed. The concept of high-order adiabatic invariant is presented, and the form of adiabatic invariants and the conditions for their existence are given. Then the corresponding inverse problem is studied. Finally an example is presented to illustrate these results.     

Perturbation to Lie Symmetry and Adiabatic Invariants for General Holonomic Mechanical Systems

Based on the concept of adiabatic invariant, the perturbation to the Lie symmetry and adiabatic invariants for general holonomic mechanical systems are studied. The exact invariants induced directly from the Lie symmetry of the system without perturbation are given. The perturbation to the Lie symmetry is discussed and the adiabatic invariants that have the different form from that in [Act. Phys. Sin. 55 (2006) 3236 (in Chinese)] of the perturbed system, are obtained.     

Quantum adiabatic approximation,quantum action,and Berry's phase

An alternative interpretation of the quantum adiabatic approximation is presented. This interpretation is based on the ideas originally advocated by Bohm in his quest for establishing a hidden variable alternative to quantum mechanics. It indicates that the validity of the quantum adiabatic approximation is a sufficient condition for the separability of the quantum action function in the time variable. The implications of this interpretation for Berry's adiabatic phase and its semi-classical limit are also discussed.